methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate

C33H31BrN4O2 — CID 45141216

IUPACmethyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate
SMILESCOC(=O)C1=Cc2nc1c(Br)c1nc(cc3ccc(cc4ccc([nH]4)c2-c2c(C)cc(C)cc2C)[nH]3)C(C)(C)C1
InChIInChI=1S/C33H31BrN4O2/c1-17-11-18(2)28(19(3)12-17)29-24-10-9-21(36-24)13-20-7-8-22(35-20)14-27-33(4,5)16-26(37-27)30(34)31-23(32(39)40-6)15-25(29)38-31/h7-15,35-36H,16H2,1-6H3/b20-13-,21-13-,22-14-,27-14-,29-24+,29-25+,30-26+,31-30+
InChIKeyBWERPXZREQUZSZ-VDEYFZPASA-N
MW595.54 g/mol
LogP7.90
Rot. Bonds2

About methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate

methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate (PubChem CID 45141216) has the molecular formula C33H31BrN4O2 and a molecular weight of 595.54 g/mol. Its IUPAC name is methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate
PubChem CID45141216
Molecular FormulaC33H31BrN4O2
Molecular Weight595.54 g/mol
Exact Mass594.16
IUPAC Namemethyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate
SMILESCOC(=O)C1=Cc2nc1c(Br)c1nc(cc3ccc(cc4ccc([nH]4)c2-c2c(C)cc(C)cc2C)[nH]3)C(C)(C)C1
InChIInChI=1S/C33H31BrN4O2/c1-17-11-18(2)28(19(3)12-17)29-24-10-9-21(36-24)13-20-7-8-22(35-20)14-27-33(4,5)16-26(37-27)30(34)31-23(32(39)40-6)15-25(29)38-31/h7-15,35-36H,16H2,1-6H3/b20-13-,21-13-,22-14-,27-14-,29-24+,29-25+,30-26+,31-30+
InChIKeyBWERPXZREQUZSZ-VDEYFZPASA-N
XLogP7.90
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate with MolForge

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Related Compounds

methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate
CID 177273249
methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
CID 169180168
3-(15-methoxy-2,2,12,12-tetramethyl-3,13,22,24-tetrahydroporphyrin-5-yl)-N-methylaniline
CID 177045492
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate
CID 160980581
methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate
CID 165406352
methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
CID 167678894
2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate
CID 136799178
8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
CID 169180167
4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 135964269
3,4,7,8,22,23-hexamethyl-15-(2,4,6-trimethylphenyl)-24,25,26,27,28-pentazahexacyclo[19.2.1.12,5.16,9.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaene
CID 101102763
1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone
CID 71110781

Frequently Asked Questions

What is the IUPAC name of methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate?
The IUPAC name of methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate (CID 45141216) is methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate.
What is the SMILES notation for methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate?
The canonical SMILES for methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate is COC(=O)C1=Cc2nc1c(Br)c1nc(cc3ccc(cc4ccc([nH]4)c2-c2c(C)cc(C)cc2C)[nH]3)C(C)(C)C1.
What is the InChIKey of methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate?
The InChIKey is BWERPXZREQUZSZ-VDEYFZPASA-N. The full InChI is InChI=1S/C33H31BrN4O2/c1-17-11-18(2)28(19(3)12-17)29-24-10-9-21(36-24)13-20-7-8-22(35-20)14-27-33(4,5)16-26(37-27)30(34)31-23(32(39)40-6)15-25(29)38-31/h7-15,35-36H,16H2,1-6H3/b20-13-,21-13-,22-14-,27-14-,29-24+,29-25+,30-26+,31-30+.
What are the key properties of methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate?
methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate has a molecular weight of 595.54 g/mol, XLogP of 7.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-22,23-dihydro-18H-porphyrin-2-carboxylate is sourced from PubChem (CID 45141216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).